MMsINC Database Search


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MMsINC code: MMs00003029

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

Oc1cc(O)cc(O)c1C(=O)CCc1ccc(O)cc1

InChI:

InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6977 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -1.95328	SlogP: 2.32447	Reactive groups: 0

Topological Properties
Globularity: 0.0599824	Sterimol/B1: 2.51603	Sterimol/B2: 3.82173	Sterimol/B3: 4.65411
Sterimol/B4: 4.83431	Sterimol/L: 16.0562

Surface and Volume Properties
Accessible surface: 495.035	Positive charged surface: 305.933	Negative charged surface: 189.102	Volume: 249.625
Hydrophobic surface: 290.835	Hydrophilic surface: 204.2

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.